1-(6-methylpyridazin-3-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 833938
• 分子式: C19H20F3N3O2
• 平均质量: 379.3762096
• 单一同位素质量: 379.15076156
• SMILES: C(c1c(CC2(C(=O)O)CCN(c3nnc(cc3)C)CC2)cccc1)(F)(F)F
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)(Cc1ccccc1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C19H20F3N3O2/c1-13-6-7-16(24-23-13)25-10-8-18(9-11-25,17(26)27)12-14-4-2-3-5-15(14)19(20,21)22/h2-7H,8-12H2,1H3,(H,26,27)
• InChIKey: BNYIKMMDNYXELW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methylpyridazin-3-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-(6-methylpyridazin-3-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid
• 别名: 1-(6-methylpyridazin-3-yl)-4-[2-(trifluoromethyl)benzyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.6024375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3066115
• LogD (pH = 7.4): 0.6356077
• Log P: 2.91902
• 摩尔折射率: 96.6506 cm^3
• 极化性: 34.83839 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.04
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5